ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate

C13H24O3S — CID 174727136

IUPACethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
SMILESCCCCC(S)C(=O)CC(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O3S/c1-5-7-8-11(17)10(14)9-13(3,4)12(15)16-6-2/h11,17H,5-9H2,1-4H3
InChIKeyQNGMZGOCDWNGGB-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.02
Rot. Bonds8

About ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate

ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate (PubChem CID 174727136) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
PubChem CID174727136
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
SMILESCCCCC(S)C(=O)CC(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O3S/c1-5-7-8-11(17)10(14)9-13(3,4)12(15)16-6-2/h11,17H,5-9H2,1-4H3
InChIKeyQNGMZGOCDWNGGB-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate
CID 57004896
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2-methylhexanoate
CID 12714009
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2,2,4-trichlorooctanoate
CID 14970938

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate (CID 174727136) is ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate is CCCCC(S)C(=O)CC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate?
The InChIKey is QNGMZGOCDWNGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-5-7-8-11(17)10(14)9-13(3,4)12(15)16-6-2/h11,17H,5-9H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate?
ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate has a molecular weight of 260.40 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate is sourced from PubChem (CID 174727136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).